N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide

C25H23ClN4O2 — CID 123906940

IUPACN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESO=C1NCCC1C(=O)N(CCc1c[nH]c2ccc(Cl)cc12)c1cccc(-n2cccc2)c1
InChIInChI=1S/C25H23ClN4O2/c26-18-6-7-23-22(14-18)17(16-28-23)9-13-30(25(32)21-8-10-27-24(21)31)20-5-3-4-19(15-20)29-11-1-2-12-29/h1-7,11-12,14-16,21,28H,8-10,13H2,(H,27,31)
InChIKeyZKCPLUXXHKXHFK-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.32
Rot. Bonds6

About N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 123906940) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID123906940
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC NameN-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESO=C1NCCC1C(=O)N(CCc1c[nH]c2ccc(Cl)cc12)c1cccc(-n2cccc2)c1
InChIInChI=1S/C25H23ClN4O2/c26-18-6-7-23-22(14-18)17(16-28-23)9-13-30(25(32)21-8-10-27-24(21)31)20-5-3-4-19(15-20)29-11-1-2-12-29/h1-7,11-12,14-16,21,28H,8-10,13H2,(H,27,31)
InChIKeyZKCPLUXXHKXHFK-UHFFFAOYSA-N
XLogP4.32
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide (CID 123906940) is N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide is O=C1NCCC1C(=O)N(CCc1c[nH]c2ccc(Cl)cc12)c1cccc(-n2cccc2)c1.
What is the InChIKey of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZKCPLUXXHKXHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-18-6-7-23-22(14-18)17(16-28-23)9-13-30(25(32)21-8-10-27-24(21)31)20-5-3-4-19(15-20)29-11-1-2-12-29/h1-7,11-12,14-16,21,28H,8-10,13H2,(H,27,31).
What are the key properties of N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide?
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-oxo-N-(3-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123906940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).